CdS插层层状BiOCl的第一性原理计算.pdfVIP

第 36 卷第 2 期 2014 年 3 月 Vol.36 No.2 Journal of Tangshan Teachers College Mar. 2014 CdS 插层层状 BiOCl 的第一性原理计算 琚行松，高 航 （唐山师范学院化工新材料与技术研究所，河北 唐山 063000 ） 摘 要：构建了 CdS 插层层状 BiOCl 晶胞（CdS-BiOCl ）。基于第一性原理对 CdS-BiOCl 的结构进行了优 化计算，在此基础上，计算并分析了 CdS-BiOCl 的电子结构以及光学性质。结果表明，在 CdS-BiOCl 中，Cd 同时与两个 Cl 、两个 S 原子形成共价键而致 a 、b 轴缩短，c 轴拉长；与 BiOCl 相比，CdS-BiOCl 为直接带隙半 导体，价带顶因 S3p 电子参与杂化而提升并致带隙变窄，所有光学性质均发生红移，其峰值均有所降低。 关键词：BiOCl ；CdS；第一性原理；能带；态密度；光学性质 O641 A 1009-9115(2014)02-0041-05 中图分类号： 文献标识码： 文章编号： DOI ：10.3969/j.issn.1009-9115.2014.02.012 First Principle Calculation of CdS Intercalated Layerer BiOCl JU Xing-song, GAO Hang (New Material Technology Research Center of Chemical Engineering, Tangshan Teachers College, Tangshan 063000, China) Abstract: A kind of CdS intercalated layered BiOCl cell (CdS-BiOCl) was constructed. The crystal structure CdS-BiOCl was optimized based on the first principle. And then the electronic structure and optical properties of CdS-BiOCl was calculated and analyzed. The results showed that, in CdS-BiOCl, covalent bonds formed between Cd and two Cl, and between Cd and two S atoms, and a and b axis was shortened and c axis was elongated. Compared with BiOCl, CdS-BiOCl is a direct band gap semiconductor, whose bandgap is narrowed by the valence band ascending due to the hybridization of S3p, and all the related optical properties are red shifted and the peak value of optical properties decrease. Key Words: BiOCl; CdS; first principle; band structure; density of states; optical propertie